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[(4E,6S,8S,9R,10S,11E,13S,14R,15S,17R)-14-hydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-3,21,23-trioxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),4,11,19-tetraen-10-yl] carbamate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 5f7aa6ac-81b7-48f8-991e-1e2ff2e8bed0
Taxonomy Organic acids and derivatives > Vinylogous esters
IUPAC Name [(4E,6S,8S,9R,10S,11E,13S,14R,15S,17R)-14-hydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-3,21,23-trioxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),4,11,19-tetraen-10-yl] carbamate
SMILES (Canonical) CC1CC(C(C(C=CC(C(C2C(O2)C=C(C(=O)NC3=CC(=O)C(=C(C1)C3=O)OC)C)OC)OC(=O)N)C)O)OC
SMILES (Isomeric) C[C@H]1C[C@@H]([C@@H]([C@H](/C=C/[C@@H]([C@H]([C@@H]2[C@@H](O2)/C=C(/C(=O)NC3=CC(=O)C(=C(C1)C3=O)OC)\C)OC)OC(=O)N)C)O)OC
InChI InChI=1S/C28H38N2O10/c1-13-9-16-23(33)17(12-18(31)24(16)37-5)30-27(34)15(3)11-21-26(39-21)25(38-6)19(40-28(29)35)8-7-14(2)22(32)20(10-13)36-4/h7-8,11-14,19-22,25-26,32H,9-10H2,1-6H3,(H2,29,35)(H,30,34)/b8-7+,15-11+/t13-,14+,19+,20+,21+,22-,25-,26+/m1/s1
InChI Key JXBCAJRZOVBHLP-ITMYJMFLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H38N2O10
Molecular Weight 562.60 g/mol
Exact Mass 562.25264541 g/mol
Topological Polar Surface Area (TPSA) 176.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.23
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4E,6S,8S,9R,10S,11E,13S,14R,15S,17R)-14-hydroxy-9,15,20-trimethoxy-4,13,17-trimethyl-3,21,23-trioxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),4,11,19-tetraen-10-yl] carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8972 89.72%
Caco-2 - 0.7402 74.02%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4552 45.52%
OATP2B1 inhibitior - 0.7192 71.92%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior + 0.9312 93.12%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9413 94.13%
P-glycoprotein inhibitior + 0.8813 88.13%
P-glycoprotein substrate + 0.8080 80.80%
CYP3A4 substrate + 0.7058 70.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.8853 88.53%
CYP2C9 inhibition - 0.8145 81.45%
CYP2C19 inhibition - 0.7828 78.28%
CYP2D6 inhibition - 0.8911 89.11%
CYP1A2 inhibition - 0.7887 78.87%
CYP2C8 inhibition + 0.4645 46.45%
CYP inhibitory promiscuity - 0.9367 93.67%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4671 46.71%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9397 93.97%
Skin irritation - 0.7658 76.58%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5436 54.36%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5215 52.15%
skin sensitisation - 0.8494 84.94%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7414 74.14%
Acute Oral Toxicity (c) III 0.6667 66.67%
Estrogen receptor binding + 0.7449 74.49%
Androgen receptor binding + 0.7200 72.00%
Thyroid receptor binding + 0.5678 56.78%
Glucocorticoid receptor binding + 0.8511 85.11%
Aromatase binding + 0.5338 53.38%
PPAR gamma + 0.7331 73.31%
Honey bee toxicity - 0.7274 72.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.7357 73.57%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.94% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.87% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.36% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.21% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.19% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.09% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.86% 99.23%
CHEMBL2581 P07339 Cathepsin D 90.92% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.65% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.08% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.90% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.88% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.51% 97.36%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.47% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.63% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.94% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.99% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.51% 97.21%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.56% 95.64%
CHEMBL4208 P20618 Proteasome component C5 82.25% 90.00%
CHEMBL204 P00734 Thrombin 81.93% 96.01%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.82% 85.11%
CHEMBL3401 O75469 Pregnane X receptor 80.94% 94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163025487
LOTUS LTS0258452
wikiData Q105136494